N-[(2E)-cyclooct-2-en-1-yl]-1,3-benzothiazol-6-amine

C15H18N2S — CID 114227910

IUPACN-[(2E)-cyclooct-2-en-1-yl]-1,3-benzothiazol-6-amine
SMILESC1=C\C(Nc2ccc3ncsc3c2)CCCCC/1
InChIInChI=1S/C15H18N2S/c1-2-4-6-12(7-5-3-1)17-13-8-9-14-15(10-13)18-11-16-14/h4,6,8-12,17H,1-3,5,7H2/b6-4-
InChIKeyRAYSBJPVEQJGCE-XQRVVYSFSA-N
MW258.39 g/mol
LogP4.60
Rot. Bonds2

About N-[(2E)-cyclooct-2-en-1-yl]-1,3-benzothiazol-6-amine

N-[(2E)-cyclooct-2-en-1-yl]-1,3-benzothiazol-6-amine (PubChem CID 114227910) has the molecular formula C15H18N2S and a molecular weight of 258.39 g/mol. Its IUPAC name is N-[(2E)-cyclooct-2-en-1-yl]-1,3-benzothiazol-6-amine.

Molecular Properties

Compound NameN-[(2E)-cyclooct-2-en-1-yl]-1,3-benzothiazol-6-amine
PubChem CID114227910
Molecular FormulaC15H18N2S
Molecular Weight258.39 g/mol
Exact Mass258.12
IUPAC NameN-[(2E)-cyclooct-2-en-1-yl]-1,3-benzothiazol-6-amine
SMILESC1=C\C(Nc2ccc3ncsc3c2)CCCCC/1
InChIInChI=1S/C15H18N2S/c1-2-4-6-12(7-5-3-1)17-13-8-9-14-15(10-13)18-11-16-14/h4,6,8-12,17H,1-3,5,7H2/b6-4-
InChIKeyRAYSBJPVEQJGCE-XQRVVYSFSA-N
XLogP4.60
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.39
LogP ≤ 54.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(2E)-cyclooct-2-en-1-yl]-1,3-benzothiazol-6-amine?
The IUPAC name of N-[(2E)-cyclooct-2-en-1-yl]-1,3-benzothiazol-6-amine (CID 114227910) is N-[(2E)-cyclooct-2-en-1-yl]-1,3-benzothiazol-6-amine.
What is the SMILES notation for N-[(2E)-cyclooct-2-en-1-yl]-1,3-benzothiazol-6-amine?
The canonical SMILES for N-[(2E)-cyclooct-2-en-1-yl]-1,3-benzothiazol-6-amine is C1=C\C(Nc2ccc3ncsc3c2)CCCCC/1.
What is the InChIKey of N-[(2E)-cyclooct-2-en-1-yl]-1,3-benzothiazol-6-amine?
The InChIKey is RAYSBJPVEQJGCE-XQRVVYSFSA-N. The full InChI is InChI=1S/C15H18N2S/c1-2-4-6-12(7-5-3-1)17-13-8-9-14-15(10-13)18-11-16-14/h4,6,8-12,17H,1-3,5,7H2/b6-4-.
What are the key properties of N-[(2E)-cyclooct-2-en-1-yl]-1,3-benzothiazol-6-amine?
N-[(2E)-cyclooct-2-en-1-yl]-1,3-benzothiazol-6-amine has a molecular weight of 258.39 g/mol, XLogP of 4.60, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2E)-cyclooct-2-en-1-yl]-1,3-benzothiazol-6-amine is sourced from PubChem (CID 114227910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).